3-[(2-propylsulfanylpyrimidin-5-yl)methyl]-3,9-diazaspiro[5.5]undecane

C17H28N4S — CID 56883718

IUPAC3-[(2-propylsulfanylpyrimidin-5-yl)methyl]-3,9-diazaspiro[5.5]undecane
SMILESCCCSc1ncc(CN2CCC3(CCNCC3)CC2)cn1
InChIInChI=1S/C17H28N4S/c1-2-11-22-16-19-12-15(13-20-16)14-21-9-5-17(6-10-21)3-7-18-8-4-17/h12-13,18H,2-11,14H2,1H3
InChIKeyHQLAGJZMXCGWDS-UHFFFAOYSA-N
MW320.51 g/mol
LogP2.94
Rot. Bonds5

About 3-[(2-propylsulfanylpyrimidin-5-yl)methyl]-3,9-diazaspiro[5.5]undecane

3-[(2-propylsulfanylpyrimidin-5-yl)methyl]-3,9-diazaspiro[5.5]undecane (PubChem CID 56883718) has the molecular formula C17H28N4S and a molecular weight of 320.51 g/mol. Its IUPAC name is 3-[(2-propylsulfanylpyrimidin-5-yl)methyl]-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[(2-propylsulfanylpyrimidin-5-yl)methyl]-3,9-diazaspiro[5.5]undecane
PubChem CID56883718
Molecular FormulaC17H28N4S
Molecular Weight320.51 g/mol
Exact Mass320.20
IUPAC Name3-[(2-propylsulfanylpyrimidin-5-yl)methyl]-3,9-diazaspiro[5.5]undecane
SMILESCCCSc1ncc(CN2CCC3(CCNCC3)CC2)cn1
InChIInChI=1S/C17H28N4S/c1-2-11-22-16-19-12-15(13-20-16)14-21-9-5-17(6-10-21)3-7-18-8-4-17/h12-13,18H,2-11,14H2,1H3
InChIKeyHQLAGJZMXCGWDS-UHFFFAOYSA-N
XLogP2.94
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.51
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(2-propylsulfanylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decane;dihydrochloride
CID 154891825
5-(2,8-diazaspiro[4.5]decan-2-ylmethyl)-N,N-dimethylpyrimidin-2-amine;hydrochloride
CID 120907192
(3R,4R)-1-[(2-butylsulfanylpyrimidin-5-yl)methyl]-4-methylpiperidine-3,4-diol
CID 133124769
6-[4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-7H-purine
CID 50982944
9-[(5-methyl-1H-imidazol-2-yl)methyl]-3,9-diazaspiro[5.6]dodecane
CID 77096135
8-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56897239
2-[(1-ethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;hydrochloride
CID 120906680
2-cyclopentyl-9-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70733482
7-[(2-chloropyrimidin-5-yl)methyl]-2-methyl-2,7-diazaspiro[3.5]nonane
CID 118221031
5-(2,8-diazaspiro[4.5]decan-2-ylmethyl)-2-ethyl-1,3-thiazole
CID 120906886
2-[(1-ethylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane
CID 120907844
5-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-N-ethyl-N-methylpyridin-2-amine;hydrochloride
CID 120908695

Frequently Asked Questions

What is the IUPAC name of 3-[(2-propylsulfanylpyrimidin-5-yl)methyl]-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 3-[(2-propylsulfanylpyrimidin-5-yl)methyl]-3,9-diazaspiro[5.5]undecane (CID 56883718) is 3-[(2-propylsulfanylpyrimidin-5-yl)methyl]-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-[(2-propylsulfanylpyrimidin-5-yl)methyl]-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 3-[(2-propylsulfanylpyrimidin-5-yl)methyl]-3,9-diazaspiro[5.5]undecane is CCCSc1ncc(CN2CCC3(CCNCC3)CC2)cn1.
What is the InChIKey of 3-[(2-propylsulfanylpyrimidin-5-yl)methyl]-3,9-diazaspiro[5.5]undecane?
The InChIKey is HQLAGJZMXCGWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4S/c1-2-11-22-16-19-12-15(13-20-16)14-21-9-5-17(6-10-21)3-7-18-8-4-17/h12-13,18H,2-11,14H2,1H3.
What are the key properties of 3-[(2-propylsulfanylpyrimidin-5-yl)methyl]-3,9-diazaspiro[5.5]undecane?
3-[(2-propylsulfanylpyrimidin-5-yl)methyl]-3,9-diazaspiro[5.5]undecane has a molecular weight of 320.51 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-propylsulfanylpyrimidin-5-yl)methyl]-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 56883718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).